On 5 Giu, 14:08, Teodoro Laino <teodor... at gmail.com> wrote: > The way it is computed is similar to TOTAL_DIPOLE. This means that you > should get big problems as well > with the TOTAL_DIPOLE.. > > There could be a bug somewhere both in TOTAL_DIPOLE and > MOLECULAR_DIPOLES for non-orthorombic cells.. > Is this the case? Exactly.